2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid

C17H16O6S — CID 67482420

IUPAC2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid
SMILESCC1Cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2O1
InChIInChI=1S/C17H16O6S/c1-10-7-14-15(22-10)8-11(17(18)19)9-16(14)23-12-3-5-13(6-4-12)24(2,20)21/h3-6,8-10H,7H2,1-2H3,(H,18,19)
InChIKeyLNGUSBLJSBTZJQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.90
Rot. Bonds4

About 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid

2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid (PubChem CID 67482420) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid
PubChem CID67482420
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid
SMILESCC1Cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2O1
InChIInChI=1S/C17H16O6S/c1-10-7-14-15(22-10)8-11(17(18)19)9-16(14)23-12-3-5-13(6-4-12)24(2,20)21/h3-6,8-10H,7H2,1-2H3,(H,18,19)
InChIKeyLNGUSBLJSBTZJQ-UHFFFAOYSA-N
XLogP2.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid (CID 67482420) is 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid is CC1Cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2O1.
What is the InChIKey of 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The InChIKey is LNGUSBLJSBTZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-10-7-14-15(22-10)8-11(17(18)19)9-16(14)23-12-3-5-13(6-4-12)24(2,20)21/h3-6,8-10H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid?
2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 67482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).